GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Neutral_Fragments/DFT 2_Me_2-6_octadiene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292017 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C9H16 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.541506 |
| C1 | C3 | 1.499583 |
| C1 | H10 | 1.092904 |
| C1 | H11 | 1.091696 |
| C2 | C5 | 1.497117 |
| C2 | H13 | 1.093812 |
| C2 | H12 | 1.093180 |
| C3 | C4 | 1.330938 |
| C3 | H14 | 1.087884 |
| C4 | C6 | 1.502738 |
| C4 | C7 | 1.501490 |
| C5 | C8 | 1.325035 |
| C5 | H15 | 1.089303 |
| C6 | H16 | 1.093499 |
| C6 | H18 | 1.093404 |
| C6 | H17 | 1.089376 |
| C7 | H20 | 1.093302 |
| C7 | H21 | 1.093136 |
| C7 | H19 | 1.087160 |
| C8 | C9 | 1.495643 |
| C8 | H22 | 1.087908 |
| C9 | H24 | 1.092791 |
| C9 | H25 | 1.092387 |
| C9 | H23 | 1.090415 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -352.59141182 | Eh |
| Nuclear Repulsion | 434.36577141 | Eh |
| Electronic Energy | -786.95718323 | Eh |
| One Electron Energy | -1334.34340249 | Eh |
| Two Electron Energy | 547.38621926 | Eh |
| Potential Energy | -703.20829647 | Eh |
| Kinetic Energy | 350.61688465 | Eh |
| Virial Ratio | 2.00563158 | |
| Dispersion correction | -0.008602855 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.42973 | -0.42972 | 0.00001 |
| y | 3.31242 | -3.19828 | 0.11414 |
| z | -1.18037 | 1.12322 | -0.05715 |
| μ [Debye] | 0.32445 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -352.59141182 | Eh |
| Final Single Point Energy | -352.60134838 | |
| Nuclear Repulsion | 434.36577141 | Eh |
| Zero point vibrational energy | 0.22792518 | Eh |
| Dispersion correction | -0.008602855 | Eh |
| Total enthalpy | -352.36084305 | Eh |
| Final Gibbs free energy | -352.40979378 | Eh |
Report data
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